A Review on Combination of Ab Initio Molecular Dynamics and NMR Parameters Calculations.

Anna Helena Mazurek,Łukasz Szeleszczuk,Dariusz Maciej Pisklak

doi:10.3390/ijms22094378

Anna Helena Mazurek, Łukasz Szeleszczuk + Show 1 more

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https://doi.org/10.3390/ijms22094378

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Abstract

This review focuses on a combination of ab initio molecular dynamics (aiMD) and NMR parameters calculations using quantum mechanical methods. The advantages of such an approach in comparison to the commonly applied computations for the structures optimized at 0 K are presented. This article was designed as a convenient overview of the applied parameters such as the aiMD type, DFT functional, time step, or total simulation time, as well as examples of previously studied systems. From the analysis of the published works describing the applications of such combinations, it was concluded that including fast, small-amplitude motions through aiMD has a noticeable effect on the accuracy of NMR parameters calculations.

Highlights

Our aim was to focus on the particular type of NMR parameters calculation methodology that includes the combination of the ab initio molecular dynamics followed by the quantum mechanical (QM) NMR
We have shown that the application of ab initio molecular dynamics (aiMD) is possible and in some cases the method of choice to properly calculate the NMR properties for various systems. aiMD, being significantly more accurate than any type of forcefield based dynamics, seems to be the most straightforward method allowing to include fast and small-amplitude vibrational motions for the purpose of subsequent quantum chemical
The possibility to perform aiMD at any pressure and temperature allows to explain at the molecular level the changes in the NMR analysis results originating from the changes of the experimental conditions

Summary

Introduction

This article was designed as a convenient overview of the applied parameters such as the aiMD type, DFT functional, time step, or total simulation time, as well as examples of previously studied systems. From the analysis of the published works describing the applications of such combinations, it was concluded that including fast, small-amplitude motions through aiMD has a noticeable effect on the accuracy of NMR parameters calculations. Publisher’s Note: MDPI stays neutral with regard to jurisdictional claims in published maps and institutional affiliations. “It is difficult to overemphasize the importance of magnetic resonance techniques in chemistry”—with those words begins Calculation of NMR and EPR Parameters [1], a book which over time has become an irreplaceable and highly appreciated guide for researchers combining experimental and theoretical aspects of NMR in their everyday work.

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